Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C10_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C10_S1
Complex: IMO_A_5(1LNY) / Model_45(1LNY/A) = [8.6]	Download	693.98	9.76	MSSVVVVGTQWGDEGKGKITDFLSENAEVIARYQGGDNAGHTIKFNGVTYKLHLIPSGIFYKDKISVIGNGVVVNPKSLVKELAYLHEKGVETSNLRISDRAHVILPYHIKLDQLQEDAKGENKIGTTIKGIGPAYMDKAARVGIRIADLLDKEIFEERLRLNLDDKNRQFVKMFDSEPLDFDDIFEEYYEYGQQIKQYVTDTSVILNDALDAGKRVLFEGAQGVMLDIDQGTYPFVTSSNPVAGGVTIGSGVGPSKINKVVGVCKAYTSRVGDGPFPTELFDETGEQIREVGREYGTTTGRPRRVGWFDSVVMRHSKRVSGITNLSLNSIDVLSGLETVKICTAYELDGELIYHYPASLKELNRCKPIYEELPGWSEDITGCKTLAELPENARNYVRRISELVGVRISTFSVGPDRTQTNILESVWAQI
Complex: DOI_A_3(2DGN) / Model_38(2DGN/A) = [7.8]	Download	649.27	12.67	MSSVVVVGTQWGDEGKGKITDFLSENAEVIARYQGGDNAGHTIKFNGVTYKLHLIPSGIFYKDKISVIGNGVVVNPKSLVKELAYLHEKGVETSNLRISDRAHVILPYHIKLDQLQEDAKGENKIGTTIKGIGPAYMDKAARVGIRIADLLDKEIFEERLRLNLDDKNRQFVKMFDSEPLDFDDIFEEYYEYGQQIKQYVTDTSVILNDALDAGKRVLFEGAQGVMLDIDQGTYPFVTSSNPVAGGVTIGSGVGPSKINKVVGVCKAYTSRVGDGPFPTELFDETGEQIREVGREYGTTTGRPRRVGWFDSVVMRHSKRVSGITNLSLNSIDVLSGLETVKICTAYELDGELIYHYPASLKELNRCKPIYEELPGWSEDITGCKTLAELPENARNYVRRISELVGVRISTFSVGPDRTQTNILESVWAQI
Complex: RPD_A_5(1QF4) / Model_8(1QF4/A) = [7.4]	Download	666.51	9.06	MSSVVVVGTQWGDEGKGKITDFLSENAEVIARYQGGDNAGHTIKFNGVTYKLHLIPSGIFYKDKISVIGNGVVVNPKSLVKELAYLHEKGVETSNLRISDRAHVILPYHIKLDQLQEDAKGENKIGTTIKGIGPAYMDKAARVGIRIADLLDKEIFEERLRLNLDDKNRQFVKMFDSEPLDFDDIFEEYYEYGQQIKQYVTDTSVILNDALDAGKRVLFEGAQGVMLDIDQGTYPFVTSSNPVAGGVTIGSGVGPSKINKVVGVCKAYTSRVGDGPFPTELFDETGEQIREVGREYGTTTGRPRRVGWFDSVVMRHSKRVSGITNLSLNSIDVLSGLETVKICTAYELDGELIYHYPASLKELNRCKPIYEELPGWSEDITGCKTLAELPENARNYVRRISELVGVRISTFSVGPDRTQTNILESVWAQI
Complex: 2SA_A_5(1MEZ) / Model_41(1MEZ/A) = [7.1]	Download	667.35	9.34	MSSVVVVGTQWGDEGKGKITDFLSENAEVIARYQGGDNAGHTIKFNGVTYKLHLIPSGIFYKDKISVIGNGVVVNPKSLVKELAYLHEKGVETSNLRISDRAHVILPYHIKLDQLQEDAKGENKIGTTIKGIGPAYMDKAARVGIRIADLLDKEIFEERLRLNLDDKNRQFVKMFDSEPLDFDDIFEEYYEYGQQIKQYVTDTSVILNDALDAGKRVLFEGAQGVMLDIDQGTYPFVTSSNPVAGGVTIGSGVGPSKINKVVGVCKAYTSRVGDGPFPTELFDETGEQIREVGREYGTTTGRPRRVGWFDSVVMRHSKRVSGITNLSLNSIDVLSGLETVKICTAYELDGELIYHYPASLKELNRCKPIYEELPGWSEDITGCKTLAELPENARNYVRRISELVGVRISTFSVGPDRTQTNILESVWAQI
Complex: RPL_A_5(1QF5) / Model_66(1QF5/A) = [7.0]	Download	702.19	12.70	MSSVVVVGTQWGDEGKGKITDFLSENAEVIARYQGGDNAGHTIKFNGVTYKLHLIPSGIFYKDKISVIGNGVVVNPKSLVKELAYLHEKGVETSNLRISDRAHVILPYHIKLDQLQEDAKGENKIGTTIKGIGPAYMDKAARVGIRIADLLDKEIFEERLRLNLDDKNRQFVKMFDSEPLDFDDIFEEYYEYGQQIKQYVTDTSVILNDALDAGKRVLFEGAQGVMLDIDQGTYPFVTSSNPVAGGVTIGSGVGPSKINKVVGVCKAYTSRVGDGPFPTELFDETGEQIREVGREYGTTTGRPRRVGWFDSVVMRHSKRVSGITNLSLNSIDVLSGLETVKICTAYELDGELIYHYPASLKELNRCKPIYEELPGWSEDITGCKTLAELPENARNYVRRISELVGVRISTFSVGPDRTQTNILESVWAQI
Consensus [pKd Mean = 7.58]	-	675 (s=19)	10 (s=1)	MSSVVVVGTQWGDEGKGKITDFLSENAEVIARYQGGDNAGHTIKFNGVTYKLHLIPSGIFYKDKISVIGNGVVVNPKSLVKELAYLHEKGVETSNLRISDRAHVILPYHIKLDQLQEDAKGENKIGTTIKGIGPAYMDKAARVGIRIADLLDKEIFEERLRLNLDDKNRQFVKMFDSEPLDFDDIFEEYYEYGQQIKQYVTDTSVILNDALDAGKRVLFEGAQGVMLDIDQGTYPFVTSSNPVAGGVTIGSGVGPSKINKVVGVCKAYTSRVGDGPFPTELFDETGEQIREVGREYGTTTGRPRRVGWFDSVVMRHSKRVSGITNLSLNSIDVLSGLETVKICTAYELDGELIYHYPASLKELNRCKPIYEELPGWSEDITGCKTLAELPENARNYVRRISELVGVRISTFSVGPDRTQTNILESVWAQI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TRP	11	CG	36	9	6[N], 18[C], 12[O],
TRP	11	CD1	52	9	17[O], 9[N], 26[C],
TRP	11	CD2	2	9	2[O],
TRP	11	NE1	8	9	7[O], 1[C],
ASP	13	OD1	120	9	29[N], 53[C], 3[P], 1[S], 34[O],
ASP	13	CG	115	9	1[S], 33[O], 49[C], 3[P], 29[N],
ASP	13	OD2	125	9	36[O], 1[S], 28[N], 3[P], 57[C],
GLU	14	OE2	24	9	8[O], 7[C], 3[P], 6[N],
GLU	14	CG	4	9	3[O], 1[P],
GLU	14	CD	27	9	7[C], 3[P], 5[N], 1[S], 11[O],
GLU	14	OE1	37	9	1[S], 10[O], 11[N], 12[C], 3[P],
LYS	16	CG	13	9	10[O], 3[P],
LYS	16	CE	38	9	13[O], 1[S], 3[P], 14[C], 7[N],
LYS	16	NZ	67	9	15[O], 1[S], 3[P], 30[C], 18[N],
LYS	16	CD	21	9	12[O], 1[S], 3[P], 3[C], 2[N],
ARG	32	CD	2	9	2[O],
ARG	32	CZ	4	9	1[P], 3[O],
ARG	32	NE	4	9	1[P], 3[O],
GLN	34	CD	1	9	1[O],
GLN	34	OE1	3	9	1[O], 1[S], 1[N],
GLN	34	NE2	1	9	1[O],
ASP	37	OD1	12	9	12[O],
ASN	38	OD1	151	9	1[S], 58[O], 27[N], 53[C], 12[P],
ASN	38	CG	195	9	32[N], 12[P], 86[C], 64[O], 1[S],
ASN	38	ND2	203	9	32[N], 12[P], 90[C], 68[O], 1[S],
HIS	41	NE2	41	9	3[P], 15[C], 7[N], 15[O], 1[S],
HIS	41	ND1	18	9	1[S], 14[O], 3[P],
HIS	41	CG	25	9	15[O], 1[S], 1[N], 3[P], 5[C],
HIS	41	CE1	23	9	2[C], 3[P], 2[N], 1[S], 15[O],
HIS	41	CD2	43	9	8[N], 3[P], 14[C], 17[O], 1[S],
THR	42	OG1	10	9	7[O], 3[C],
LYS	51	CD	3	9	3[O],
LYS	51	CG	1	9	1[O],
HIS	53	CD2	4	9	4[O],
HIS	53	CE1	20	9	3[N], 8[C], 9[O],
HIS	53	NE2	8	9	3[C], 5[O],
HIS	53	ND1	23	9	8[C], 4[N], 11[O],
HIS	53	CG	9	9	5[O], 3[C], 1[N],
ASP	113	CG	46	9	36[O], 9[P], 1[C],
ASP	113	OD1	54	9	9[C], 9[P], 36[O],
ASP	113	OD2	54	9	9[P], 9[C], 36[O],
GLN	116	OE1	1	9	1[O],
GLU	117	CG	13	9	1[C], 12[O],
GLU	117	CD	48	9	20[C], 2[P], 26[O],
GLU	117	OE1	52	9	3[P], 24[C], 25[O],
GLU	117	OE2	57	9	4[P], 24[C], 29[O],
LYS	120	NZ	7	9	3[C], 4[O],
ILE	125	CG1	59	9	29[O], 3[P], 27[C],
ILE	125	CD1	61	9	27[O], 27[C], 7[P],
ILE	125	CG2	132	9	9[P], 49[C], 9[N], 65[O],
THR	127	OG1	125	9	62[O], 5[N], 49[C], 9[P],
THR	127	CG2	135	9	10[N], 54[C], 9[P], 62[O],
THR	128	CG2	221	9	1[S], 83[O], 95[C], 10[P], 32[N],
THR	128	OG1	205	9	1[S], 72[O], 92[C], 10[P], 30[N],
ILE	129	CG2	8	9	8[O],
ILE	129	CG1	10	9	10[O],
LYS	130	CD	13	9	1[P], 1[C], 1[N], 10[O],
LYS	130	NZ	4	9	1[C], 2[N], 1[O],
LYS	130	CE	9	9	1[N], 8[O],
LYS	130	CG	39	9	26[O], 2[N], 9[P], 2[C],
ILE	132	CG1	77	9	39[O], 10[N], 9[P], 19[C],
ILE	132	CD1	54	9	2[C], 9[P], 6[N], 37[O],
ILE	132	CG2	76	9	41[O], 9[N], 9[P], 17[C],
PRO	134	CG	9	9	9[O],
PRO	134	CD	27	9	18[O], 9[P],
TYR	136	CE2	20	9	3[P], 17[O],
TYR	136	CD2	21	9	3[P], 18[O],
TYR	136	CG	1	9	1[O],
GLU	220	OE1	2	9	2[O],
GLU	220	OE2	1	9	1[O],
GLU	220	CG	3	9	3[O],
GLU	220	CD	3	9	3[O],
GLN	223	CD	194	9	1[S], 69[O], 32[N], 80[C], 12[P],
GLN	223	NE2	203	9	83[C], 12[P], 34[N], 1[S], 73[O],
GLN	223	CG	211	9	1[S], 74[O], 32[N], 92[C], 12[P],
GLN	223	OE1	164	9	61[O], 1[S], 30[N], 10[P], 62[C],
LEU	227	CD2	177	9	54[O], 30[N], 7[P], 86[C],
LEU	227	CG	177	9	87[C], 2[P], 31[N], 1[S], 56[O],
LEU	227	CD1	198	9	32[N], 12[P], 91[C], 62[O], 1[S],
THR	233	OG1	5	9	1[C], 4[O],
PHE	236	CG	27	9	18[C], 9[O],
PHE	236	CE1	4	9	4[O],
PHE	236	CE2	4	9	4[O],
PHE	236	CD2	19	9	8[O], 11[C],
PHE	236	CD1	18	9	5[O], 13[C],
VAL	237	CG1	37	9	22[C], 15[O],
VAL	237	CG2	43	9	21[C], 22[O],
THR	238	CG2	165	9	1[S], 56[O], 23[N], 76[C], 9[P],
THR	238	OG1	181	9	70[O], 1[S], 9[P], 77[C], 24[N],
SER	239	OG	62	9	17[C], 9[P], 36[O],
SER	240	OG	10	9	9[O], 1[N],
PRO	242	CG	2	9	1[C], 1[N],
LYS	266	NZ	2	9	2[O],
SER	270	OG	14	9	2[O], 5[C], 7[N],
ARG	271	NE	65	9	32[C], 7[N], 26[O],
ARG	271	CG	54	9	21[O], 26[C], 7[N],
ARG	271	CD	32	9	16[O], 3[N], 13[C],
ARG	271	CZ	62	9	26[O], 34[C], 2[N],
VAL	272	CG1	164	9	1[S], 47[O], 32[N], 83[C], 1[P],
VAL	272	CG2	154	9	31[N], 1[P], 81[C], 41[O],
ASP	274	CG	11	9	8[O], 3[C],
ASP	274	OD2	7	9	5[O], 2[C],
ASP	274	OD1	4	9	4[O],
GLU	295	OE1	3	9	3[O],
THR	298	CG2	33	9	4[N], 1[P], 15[C], 13[O],
THR	298	OG1	57	9	7[N], 27[C], 2[P], 1[S], 20[O],
THR	299	OG1	67	9	1[S], 18[O], 15[N], 32[C], 1[P],
THR	299	CG2	55	9	25[C], 11[N], 18[O], 1[S],
THR	300	CG2	56	9	7[N], 25[C], 24[O],
THR	300	OG1	60	9	20[O], 29[C], 11[N],
ARG	302	CD	46	9	18[O], 23[C], 5[N],
ARG	302	CG	23	9	7[C], 2[N], 14[O],
ARG	302	NE	102	9	19[N], 53[C], 30[O],
ARG	302	CZ	155	9	23[N], 5[P], 74[C], 53[O],
PRO	303	CD	1	9	1[O],
ARG	304	NE	63	9	18[O], 16[N], 28[C], 1[P],
ARG	304	CZ	64	9	16[N], 2[P], 27[C], 19[O],
ARG	304	CD	58	9	17[O], 15[N], 26[C],
ARG	304	CG	50	9	14[O], 22[C], 14[N],
Total = 119


Binding Site Information :		Doc...
Information extracted from the bests complexes created by comparative docking.